5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

C35H29F2N3O3S — CID 15462657

IUPAC5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H29F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3-19H,20-22H2,1-2H3
InChIKeyJIAFQKZOSKMEQV-UHFFFAOYSA-N
MW609.70 g/mol
LogP6.85
Rot. Bonds9

About 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15462657) has the molecular formula C35H29F2N3O3S and a molecular weight of 609.70 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15462657
Molecular FormulaC35H29F2N3O3S
Molecular Weight609.70 g/mol
Exact Mass609.19
IUPAC Name5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H29F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3-19H,20-22H2,1-2H3
InChIKeyJIAFQKZOSKMEQV-UHFFFAOYSA-N
XLogP6.85
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

A-119637
CID 9890547
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 10100930
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847845
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide
CID 9875078
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9891166
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylpropanamide
CID 9896373
6-(4-Aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 11017929
2-(2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)-N-(4-methoxyphenyl)acetamide
CID 15989296
3-(3-Methoxyphenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 5059489
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903
3-Benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15462660
5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15462663

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (CID 15462657) is 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JIAFQKZOSKMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3-19H,20-22H2,1-2H3.
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 609.70 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15462657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).